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Related Concept Videos

X-ray Diffraction of Biological Samples01:10

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X-ray diffraction or XRD is an analytical tool that utilizes X-rays to study ordered structures such as crystalline organic and inorganic samples, polycrystalline materials, proteins, carbohydrates, and drugs.
According to Bragg's law, when X-rays strike the sample positioned on a stage, the rays are  scattered by the electron clouds around the sample atoms. The  X-ray diffraction or scattering is caused by constructive interference of the X-ray waves that reflect off the internal...
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In the late 1800s, the revelation that light extended beyond visible wavelengths led to the discovery of X-rays by Wilhelm Roentgen. Recognized as high-energy electromagnetic radiation with short wavelengths, X-rays prompted exploration into their interaction with crystals. Max von Laue proposed in 1912 that the periodic arrangement of atoms, ions, or molecules in crystals would cause them to diffract X-rays, a hypothesis confirmed through experiments with copper sulfate and zinc sulfide...
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The size of the unit cell and the arrangement of atoms in a crystal may be determined from measurements of the diffraction of X-rays by the crystal, termed X-ray crystallography.
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Related Experiment Video

Updated: May 2, 2026

Achieving Efficient Fragment Screening at XChem Facility at Diamond Light Source
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Screening Ligands by X-ray crystallography.

Douglas R Davies1

  • 1Emerald Bio, 7869 NE Day Road W, Bainbridge Island, WA, 98110, USA, ddavies@embios.com.

Methods in Molecular Biology (Clifton, N.J.)
|March 5, 2014
PubMed
Summary
This summary is machine-generated.

X-ray crystallography enables detailed 3D analysis of drug-target interactions. This study presents a method for screening fragment libraries using X-ray diffraction (XRD) to accelerate structure-based drug discovery.

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Area of Science:

  • Structural Biology
  • Drug Discovery
  • Biochemistry

Background:

  • X-ray crystallography provides essential 3D structural data for drug discovery.
  • Structure-based approaches, including fragment-based drug discovery, rely on understanding small molecule-macromolecular target interactions.
  • Efficient methods for crystal preparation and ligand delivery are crucial for screening campaigns.

Purpose of the Study:

  • To describe a general method for screening cocktails of fragments using X-ray diffraction.
  • To facilitate the use of X-ray crystallography in both primary screening and hit confirmation stages of drug discovery.

Main Methods:

  • Development of a general method for preparing and screening crystal cocktails of small molecules.
  • Application of X-ray diffraction (XRD) techniques for analyzing fragment-macromolecular target interactions.
  • Adaptation of the method for verifying putative hits identified by other screening techniques.

Main Results:

  • A reproducible method for delivering ligands to crystals was established.
  • The described method allows for efficient screening of fragment libraries.
  • The technique is adaptable for confirming hits from various screening methods.

Conclusions:

  • X-ray crystallography is a powerful tool for structure-based drug discovery.
  • The presented method enhances the efficiency of fragment screening and hit validation.
  • This approach can accelerate the identification of novel drug candidates.